5,5-dimethyl-13-(5-oxo-1H-1,2,4-triazol-4-yl)-9-thiophen-2-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one

C20H17N7O3S — CID 134103912

IUPAC5,5-dimethyl-13-(5-oxo-1H-1,2,4-triazol-4-yl)-9-thiophen-2-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
SMILESCC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-n4cn[nH]c4=O)nc3c1C2c1cccs1
InChIInChI=1S/C20H17N7O3S/c1-20(2)6-10(28)13-11(7-20)30-17-15(14(13)12-4-3-5-31-12)16-23-18(25-27(16)8-21-17)26-9-22-24-19(26)29/h3-5,8-9,14H,6-7H2,1-2H3,(H,24,29)
InChIKeyJMYONJMJWCLSRK-UHFFFAOYSA-N
MW435.47 g/mol
LogP2.23
Rot. Bonds2

About 5,5-dimethyl-13-(5-oxo-1H-1,2,4-triazol-4-yl)-9-thiophen-2-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one

5,5-dimethyl-13-(5-oxo-1H-1,2,4-triazol-4-yl)-9-thiophen-2-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one (PubChem CID 134103912) has the molecular formula C20H17N7O3S and a molecular weight of 435.47 g/mol. Its IUPAC name is 5,5-dimethyl-13-(5-oxo-1H-1,2,4-triazol-4-yl)-9-thiophen-2-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one.

Molecular Properties

Compound Name5,5-dimethyl-13-(5-oxo-1H-1,2,4-triazol-4-yl)-9-thiophen-2-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
PubChem CID134103912
Molecular FormulaC20H17N7O3S
Molecular Weight435.47 g/mol
Exact Mass435.11
IUPAC Name5,5-dimethyl-13-(5-oxo-1H-1,2,4-triazol-4-yl)-9-thiophen-2-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
SMILESCC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-n4cn[nH]c4=O)nc3c1C2c1cccs1
InChIInChI=1S/C20H17N7O3S/c1-20(2)6-10(28)13-11(7-20)30-17-15(14(13)12-4-3-5-31-12)16-23-18(25-27(16)8-21-17)26-9-22-24-19(26)29/h3-5,8-9,14H,6-7H2,1-2H3,(H,24,29)
InChIKeyJMYONJMJWCLSRK-UHFFFAOYSA-N
XLogP2.23
TPSA120.06 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 5,5-dimethyl-13-(5-oxo-1H-1,2,4-triazol-4-yl)-9-thiophen-2-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one with MolForge

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Related Compounds

(9S)-9-(4-methoxyphenyl)-5,5-dimethyl-13-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 2024583
5,5-dimethyl-9-phenyl-13-[[(E)-1-thiophen-2-ylethylideneamino]oxymethyl]-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 6083737
(4R)-7,7-dimethyl-4-thiophen-2-yl-2,4,6,8-tetrahydro-1H-chromeno[2,3-c]pyrazole-3,5-dione
CID 1240508
(9S)-5,5-dimethyl-13-phenyl-9-pyridin-3-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 41029383
(9R)-13-(furan-2-yl)-9-(4-methoxyphenyl)-5,5-dimethyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 2012679
13-(4-methoxyphenyl)-5,5-dimethyl-9-pyridin-3-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 4893430
(9R)-13-(2-hydroxyphenyl)-5,5-dimethyl-9-pyridin-3-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 136836299
(9R)-13-(2-bromophenyl)-5,5-dimethyl-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 40971422
9-(4-methoxyphenyl)-5,5-dimethyl-13-(4-methylphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 3719646
(9S)-9-(4-methoxyphenyl)-5,5-dimethyl-13-(4-methylphenyl)-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 2001010
(9R)-9-(4-methoxyphenyl)-13-[(4-methoxyphenyl)methyl]-5,5-dimethyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 2025694
(9R)-13-(2-bromophenyl)-9-(4-methoxyphenyl)-5,5-dimethyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 2002169

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-13-(5-oxo-1H-1,2,4-triazol-4-yl)-9-thiophen-2-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one?
The IUPAC name of 5,5-dimethyl-13-(5-oxo-1H-1,2,4-triazol-4-yl)-9-thiophen-2-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one (CID 134103912) is 5,5-dimethyl-13-(5-oxo-1H-1,2,4-triazol-4-yl)-9-thiophen-2-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one.
What is the SMILES notation for 5,5-dimethyl-13-(5-oxo-1H-1,2,4-triazol-4-yl)-9-thiophen-2-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one?
The canonical SMILES for 5,5-dimethyl-13-(5-oxo-1H-1,2,4-triazol-4-yl)-9-thiophen-2-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one is CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-n4cn[nH]c4=O)nc3c1C2c1cccs1.
What is the InChIKey of 5,5-dimethyl-13-(5-oxo-1H-1,2,4-triazol-4-yl)-9-thiophen-2-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one?
The InChIKey is JMYONJMJWCLSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N7O3S/c1-20(2)6-10(28)13-11(7-20)30-17-15(14(13)12-4-3-5-31-12)16-23-18(25-27(16)8-21-17)26-9-22-24-19(26)29/h3-5,8-9,14H,6-7H2,1-2H3,(H,24,29).
What are the key properties of 5,5-dimethyl-13-(5-oxo-1H-1,2,4-triazol-4-yl)-9-thiophen-2-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one?
5,5-dimethyl-13-(5-oxo-1H-1,2,4-triazol-4-yl)-9-thiophen-2-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one has a molecular weight of 435.47 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-13-(5-oxo-1H-1,2,4-triazol-4-yl)-9-thiophen-2-yl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one is sourced from PubChem (CID 134103912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).